6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

C22H22Cl2N4O2 — CID 54580976

IUPAC6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C22H22Cl2N4O2/c1-2-11-27-20(10-5-15-3-6-16(23)7-4-15)25-26-21(27)13-28-18-12-17(24)8-9-19(18)30-14-22(28)29/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3
InChIKeyWMHXYWHSCSCKAI-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.71
Rot. Bonds7

About 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 54580976) has the molecular formula C22H22Cl2N4O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID54580976
Molecular FormulaC22H22Cl2N4O2
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC Name6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C22H22Cl2N4O2/c1-2-11-27-20(10-5-15-3-6-16(23)7-4-15)25-26-21(27)13-28-18-12-17(24)8-9-19(18)30-14-22(28)29/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3
InChIKeyWMHXYWHSCSCKAI-UHFFFAOYSA-N
XLogP4.71
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (CID 54580976) is 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is CCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is WMHXYWHSCSCKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2/c1-2-11-27-20(10-5-15-3-6-16(23)7-4-15)25-26-21(27)13-28-18-12-17(24)8-9-19(18)30-14-22(28)29/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3.
What are the key properties of 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 445.35 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 54580976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).